3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

C21H23N3O4 — CID 121225156

About 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (PubChem CID 121225156) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
• PubChem CID: 121225156
• Molecular Formula: C21H23N3O4
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.17
• IUPAC Name: 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1
• InChI: InChI=1S/C21H23N3O4/c1-12(2)14-5-6-19(27-4)17(8-14)15-7-16(11-22-10-15)18(9-20(25)26)21-24-23-13(3)28-21/h5-8,10-12,18H,9H2,1-4H3,(H,25,26)
• InChIKey: CHLZIWFWVUXREO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?

The IUPAC name of 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (CID 121225156) is 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.

What is the SMILES notation for 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?

The canonical SMILES for 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is COc1ccc(C(C)C)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1.

What is the InChIKey of 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?

The InChIKey is CHLZIWFWVUXREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12(2)14-5-6-19(27-4)17(8-14)15-7-16(11-22-10-15)18(9-20(25)26)21-24-23-13(3)28-21/h5-8,10-12,18H,9H2,1-4H3,(H,25,26).

What are the key properties of 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?

3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-methoxy-5-propan-2-ylphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).